methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate

C14H22N6O4 — CID 134790077

IUPACmethyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21
InChIInChI=1S/C14H22N6O4/c1-8(2)17-14(23)16-6-11-19-18-10-5-4-9(20(10)11)13(22)15-7-12(21)24-3/h8-9H,4-7H2,1-3H3,(H,15,22)(H2,16,17,23)
InChIKeyVSXXPHFAHYWWAV-UHFFFAOYSA-N
MW338.37 g/mol
LogP-0.74
Rot. Bonds6

About methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate

methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate (PubChem CID 134790077) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate
PubChem CID134790077
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21
InChIInChI=1S/C14H22N6O4/c1-8(2)17-14(23)16-6-11-19-18-10-5-4-9(20(10)11)13(22)15-7-12(21)24-3/h8-9H,4-7H2,1-3H3,(H,15,22)(H2,16,17,23)
InChIKeyVSXXPHFAHYWWAV-UHFFFAOYSA-N
XLogP-0.74
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate (CID 134790077) is methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCc2nnc(CNC(=O)NC(C)C)n21.
What is the InChIKey of methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate?
The InChIKey is VSXXPHFAHYWWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-8(2)17-14(23)16-6-11-19-18-10-5-4-9(20(10)11)13(22)15-7-12(21)24-3/h8-9H,4-7H2,1-3H3,(H,15,22)(H2,16,17,23).
What are the key properties of methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate?
methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate has a molecular weight of 338.37 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 134790077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).